Jacek Jakowski

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Bobby G. SumpterOak Ridge National LaboratoryVerified email at ornl.gov
Jingsong HuangOak Ridge National LaboratoryVerified email at ornl.gov
Sophya GarashchukVerified email at chem.sc.edu
Jong KeumOak Ridge National LaboratoryVerified email at ornl.gov
Stephan IrleOak Ridge National LaboratoryVerified email at ornl.gov
Kunlun HongOak Ridge National Laboratory or University of Alabama at Birmingham or University of Science andVerified email at ornl.gov
Travis HumbleOak Ridge National LaboratoryVerified email at ornl.gov
Grzegorz ChalasinskiFaculty of Chemistry, University of WarsawVerified email at chem.uw.edu.pl
ilia n. ivanovSenior Research Scientist, Center for Nanophase Materials Sciences, Oak Ridge National LaboratoryVerified email at ornl.gov
Kai XiaoCenter for Nanophase Materials Sciences, Oak Ridge National LaboratoryVerified email at ornl.gov
David B. GeoheganCenter for Nanophase Materials Sciences, Oak Ridge National LaboratoryVerified email at ornl.gov
Predrag KrsticTheoretiK consulting & Institute for Advanced Computational Science, Stony Brook University, NewVerified email at stonybrook.edu
Olga S. OvchinnikovaDirector of Systems Engineering, Thermo Fisher ScientificVerified email at thermofisher.com
Alex BelianinovR&D Principal ScientistVerified email at sandia.gov
Raymond R. UnocicAssociate Professor of Materials Science and Engineering, North Carolina State UniversityVerified email at ncsu.edu
Thomas KjærgaardPost Doc, qLEAP center for theoretical chemistry, Aarhus UniversityVerified email at chem.au.dk
Kasper KristensenPost Doc, Aarhus UniversityVerified email at chem.au.dk
Sergei V. KalininWeston Fulton Chair Professor, UT Knoxville. Chief Scientist, AI/ML for Physical Sciences, PNNLVerified email at utk.edu
Chase N. Taylor, Ph.D.Idaho National LaboratoryVerified email at inl.gov
Jean Paul AllainAssociate Director for Fusion Energy Sciences at DOE; Huck Chair Professor Penn State (on leave)Verified email at psu.edu

Jacek Jakowski

Oak Ridge National Laboratory

Verified email at ornl.gov - Homepage

quantum chemistry dynamics materials science quantum computing


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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020	872	2020
Catalytic hydrodeoxygenation of methyl-substituted phenols: Correlations of kinetic parameters with molecular properties FE Massoth, P Politzer, MC Concha, JS Murray, J Jakowski, J Simons The Journal of Physical Chemistry B 110 (29), 14283-14291, 2006	257	2006
Quantum chemistry as a benchmark for near-term quantum computers AJ McCaskey, ZP Parks, J Jakowski, SV Moore, TD Morris, TS Humble, ... npj Quantum Information 5 (1), 99, 2019	202	2019
Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope JA Hachtel, J Huang, I Popovs, S Jansone-Popova, JK Keum, J Jakowski, ... Science 363 (6426), 525-528, 2019	183	2019
The isotopic effects of deuteration on optoelectronic properties of conducting polymers M Shao, J Keum, J Chen, Y He, W Chen, JF Browning, J Jakowski, ... Nature communications 5 (1), 3180, 2014	148	2014
Enhancing ion migration in grain boundaries of hybrid organic–inorganic perovskites by chlorine B Yang, CC Brown, J Huang, L Collins, X Sang, RR Unocic, S Jesse, ... Advanced Functional Materials 27 (26), 1700749, 2017	87	2017
Hydrogen tunneling in an enzyme active site: A quantum wavepacket dynamical perspective SS Iyengar, I Sumner, J Jakowski The Journal of Physical Chemistry B 112 (25), 7601-7613, 2008	87	2008
Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)₂²^- J Jakowski, J Simons Journal of the American Chemical Society 125 (51), 16089-16096, 2003	76	2003
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme K Kristensen, IM Høyvik, B Jansik, P Jørgensen, T Kjærgaard, S Reine, ... Physical Chemistry Chemical Physics 14 (45), 15706-15714, 2012	74	2012
Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems SS Iyengar, J Jakowski The Journal of chemical physics 122 (11), 2005	73	2005
Implementation and benchmark tests of the DFTB method and its application in the ONIOM method G Zheng, M Lundberg, J Jakowski, T Vreven, MJ Frisch, K Morokuma International Journal of Quantum Chemistry 109 (9), 1841-1854, 2009	71	2009
Deuterium uptake in magnetic-fusion devices with lithium-conditioned carbon walls PS Krstic, JP Allain, CN Taylor, J Dadras, S Maeda, K Morokuma, ... Physical review letters 110 (10), 105001, 2013	63	2013
Liouville–von Neumann molecular dynamics J Jakowski, K Morokuma The Journal of chemical physics 130 (22), 2009	57	2009
Deuteration and polymers: rich history with great potential L Li, J Jakowski, C Do, K Hong Macromolecules 54 (8), 3555-3584, 2021	53	2021
Non-Transition-Metal Catalytic System for N₂ Reduction to NH₃: A Density Functional Theory Study of Al-Doped Graphene YH Tian, S Hu, X Sheng, Y Duan, J Jakowski, BG Sumpter, J Huang The Journal of Physical Chemistry Letters 9 (3), 570-576, 2018	51	2018
The divide–expand–consolidate MP2 scheme goes massively parallel K Kristensen, T Kjaergaard, IM Høyvik, P Ettenhuber, P Jørgensen, ... Molecular Physics 111 (9-11), 1196-1210, 2013	49	2013
Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation P Skurski, M Sobczyk, J Jakowski, J Simons International Journal of Mass Spectrometry 265 (2-3), 197-212, 2007	49	2007
Computational improvements to quantum wave packet ab initio molecular dynamics using a potential-adapted, time-dependent deterministic sampling technique J Jakowski, I Sumner, SS Iyengar Journal of chemical theory and computation 2 (5), 1203-1219, 2006	47	2006
Benchmarking quantum chemistry computations with variational, imaginary time evolution, and Krylov space solver algorithms K Yeter‐Aydeniz, BT Gard, J Jakowski, S Majumder, GS Barron, G Siopsis, ... Advanced Quantum Technologies 4 (7), 2100012, 2021	41	2021
Collision-induced fusion of two fullerenes: Quantum chemical molecular dynamics simulations J Jakowski, S Irle, K Morokuma Physical Review B—Condensed Matter and Materials Physics 82 (12), 125443, 2010	40	2010

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